N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine

C13H27F2NO2 — CID 167259777

IUPACN-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine
SMILESCOC(C)(C)CCOC(C)(C)CCNCC(F)F
InChIInChI=1S/C13H27F2NO2/c1-12(2,17-5)7-9-18-13(3,4)6-8-16-10-11(14)15/h11,16H,6-10H2,1-5H3
InChIKeyBYWPZRQNNXDNRP-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.84
Rot. Bonds10

About N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine

N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine (PubChem CID 167259777) has the molecular formula C13H27F2NO2 and a molecular weight of 267.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine
PubChem CID167259777
Molecular FormulaC13H27F2NO2
Molecular Weight267.36 g/mol
Exact Mass267.20
IUPAC NameN-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine
SMILESCOC(C)(C)CCOC(C)(C)CCNCC(F)F
InChIInChI=1S/C13H27F2NO2/c1-12(2,17-5)7-9-18-13(3,4)6-8-16-10-11(14)15/h11,16H,6-10H2,1-5H3
InChIKeyBYWPZRQNNXDNRP-UHFFFAOYSA-N
XLogP2.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
3-methoxy-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butan-1-amine
CID 103033354
2-[2-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]ethylamino]ethanol
CID 146582982
3-methoxy-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103019869
5-methoxy-N-(2-methoxyethyl)-2,5-dimethylhexan-1-amine
CID 103036807
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
1,2,3,4,5-pentafluoro-6-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzene
CID 134286097
N-(3-methoxy-3-methylbutyl)-4-methylpentan-1-amine
CID 103033199
N-[2-(3-methoxy-3-methylbutoxy)propyl]butan-1-amine
CID 106668220
5-methoxy-5-methyl-N,2-dipropylhexan-1-amine
CID 103036662
N-methyl-2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanamine
CID 155034107
3-methoxy-3-methyl-1-(2-methyl-4-methylsulfonylbutan-2-yl)oxybutane
CID 167212382

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine (CID 167259777) is N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine is COC(C)(C)CCOC(C)(C)CCNCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine?
The InChIKey is BYWPZRQNNXDNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F2NO2/c1-12(2,17-5)7-9-18-13(3,4)6-8-16-10-11(14)15/h11,16H,6-10H2,1-5H3.
What are the key properties of N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine?
N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine has a molecular weight of 267.36 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(3-methoxy-3-methylbutoxy)-3-methylbutan-1-amine is sourced from PubChem (CID 167259777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).